Materials Data on Li(CoS2)2 by Materials Project

Li(CoS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Li–S bond lengths. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.10 Å) and two longer (2.13 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent LiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms.

Li(CoS₂)₂ 具有类尖晶石（spinel-like）结构，结晶于单斜晶系C2/c空间群。该结构为三维框架结构。Li⁺与6个S²⁻配位形成LiS₆八面体，该八面体与6个等价的CoS₄四面体共享顶点，与2个等价的LiS₆八面体共享棱，同时与4个等价的CoS₆八面体共享棱。Li–S键长存在两组：2个较短键长为2.41 Å，4个较长键长为2.42 Å。存在两个不等价的平均氧化态为+3.5的Co离子位点。在第一个Co离子位点中，Co³.⁺与4个S²⁻配位形成CoS₄四面体，该四面体与6个等价的LiS₆八面体及6个等价的CoS₆八面体共享顶点。共顶点八面体的倾斜角范围为51°~62°。该位点的Co–S键长分为两组：2个较短键长为2.10 Å，2个较长键长为2.13 Å。在第二个Co离子位点中，Co³.⁺与6个S²⁻配位形成CoS₆八面体，该八面体与6个等价的CoS₄四面体共享顶点，与2个等价的CoS₆八面体共享棱，同时与4个等价的LiS₆八面体共享棱。该位点的Co–S键长分为两组：4个较短键长为2.27 Å，2个较长键长为2.28 Å。存在两个不等价的S²⁻位点。在第一个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与1个Li⁺及3个Co³.⁺原子结合。在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与2个等价的Li⁺及2个Co³.⁺原子结合。